8-fluoro-N-[2-(1H-imidazol-4-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 820236
• 分子式: C15H13FN4O
• 平均质量: 284.2883232
• 单一同位素质量: 284.10733928
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H13FN4O/c16-12-3-1-2-10-4-5-13(20-14(10)12)15(21)18-7-6-11-8-17-9-19-11/h1-5,8-9H,6-7H2,(H,17,19)(H,18,21)
• InChIKey: BIMGBCCGRDVMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[2-(1H-imidazol-4-yl)ethyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[2-(1H-imidazol-4-yl)ethyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[2-(1H-imidazol-4-yl)ethyl]quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.09674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8691584
• LogD (pH = 7.4): 1.6062304
• Log P: 1.6582568
• 摩尔折射率: 75.5434 cm^3
• 极化性: 29.533978 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4